1-[10-(benzenesulfonyl)-3-[(3R)-3-fluoropiperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol

C21H22FN5O3S — CID 67343353

IUPAC1-[10-(benzenesulfonyl)-3-[(3R)-3-fluoropiperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
SMILESCC(O)c1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1C1CCNC[C@H]1F
InChIInChI=1S/C21H22FN5O3S/c1-13(28)20-25-17-12-24-21-15(19(17)27(20)18-7-9-23-11-16(18)22)8-10-26(21)31(29,30)14-5-3-2-4-6-14/h2-6,8,10,12-13,16,18,23,28H,7,9,11H2,1H3/t13?,16-,18?/m1/s1
InChIKeyRZYLAOJCIWULPD-CRPOECCBSA-N
MW443.50 g/mol
LogP2.55
Rot. Bonds4

About 1-[10-(benzenesulfonyl)-3-[(3R)-3-fluoropiperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol

1-[10-(benzenesulfonyl)-3-[(3R)-3-fluoropiperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol (PubChem CID 67343353) has the molecular formula C21H22FN5O3S and a molecular weight of 443.50 g/mol. Its IUPAC name is 1-[10-(benzenesulfonyl)-3-[(3R)-3-fluoropiperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol.

Molecular Properties

Compound Name1-[10-(benzenesulfonyl)-3-[(3R)-3-fluoropiperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
PubChem CID67343353
Molecular FormulaC21H22FN5O3S
Molecular Weight443.50 g/mol
Exact Mass443.14
IUPAC Name1-[10-(benzenesulfonyl)-3-[(3R)-3-fluoropiperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
SMILESCC(O)c1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1C1CCNC[C@H]1F
InChIInChI=1S/C21H22FN5O3S/c1-13(28)20-25-17-12-24-21-15(19(17)27(20)18-7-9-23-11-16(18)22)8-10-26(21)31(29,30)14-5-3-2-4-6-14/h2-6,8,10,12-13,16,18,23,28H,7,9,11H2,1H3/t13?,16-,18?/m1/s1
InChIKeyRZYLAOJCIWULPD-CRPOECCBSA-N
XLogP2.55
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[10-(benzenesulfonyl)-3-[(3R)-3-fluoropiperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol with MolForge

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Related Compounds

(1R)-1-[10-(benzenesulfonyl)-3-[4-(methylamino)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
CID 67345054
(1R)-1-[10-(benzenesulfonyl)-3-[1-(4-phenylphenyl)sulfonylpyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
CID 172515770
(1R)-1-[10-(benzenesulfonyl)-3-[(3S)-1-(4,4,4-trifluorobutyl)pyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
CID 163210670
1-[4-[10-(benzenesulfonyl)-4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]piperidine-4-carbonitrile
CID 67347068
4-[10-(benzenesulfonyl)-4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]benzonitrile
CID 163210539
(1R)-1-[3-[(4R)-3-fluoropiperidin-4-yl]-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-4-yl]ethanol
CID 146676240
10-(benzenesulfonyl)-N-methyl-3-piperidin-4-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-amine
CID 67324426
5-[(3S)-3-[10-(benzenesulfonyl)-4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-1-yl]pentanenitrile
CID 172515818
1-[10-(benzenesulfonyl)-3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]propan-1-ol
CID 71682330
(1R)-1-[10-(benzenesulfonyl)-3-[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
CID 67342324
2-[10-(benzenesulfonyl)-3-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanamine
CID 67343398
methyl N'-[[(3aR)-5-[10-(benzenesulfonyl)-4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]carbamothioyl]carbamimidate
CID 174010976

Frequently Asked Questions

What is the IUPAC name of 1-[10-(benzenesulfonyl)-3-[(3R)-3-fluoropiperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol?
The IUPAC name of 1-[10-(benzenesulfonyl)-3-[(3R)-3-fluoropiperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol (CID 67343353) is 1-[10-(benzenesulfonyl)-3-[(3R)-3-fluoropiperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol.
What is the SMILES notation for 1-[10-(benzenesulfonyl)-3-[(3R)-3-fluoropiperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol?
The canonical SMILES for 1-[10-(benzenesulfonyl)-3-[(3R)-3-fluoropiperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol is CC(O)c1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1C1CCNC[C@H]1F.
What is the InChIKey of 1-[10-(benzenesulfonyl)-3-[(3R)-3-fluoropiperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol?
The InChIKey is RZYLAOJCIWULPD-CRPOECCBSA-N. The full InChI is InChI=1S/C21H22FN5O3S/c1-13(28)20-25-17-12-24-21-15(19(17)27(20)18-7-9-23-11-16(18)22)8-10-26(21)31(29,30)14-5-3-2-4-6-14/h2-6,8,10,12-13,16,18,23,28H,7,9,11H2,1H3/t13?,16-,18?/m1/s1.
What are the key properties of 1-[10-(benzenesulfonyl)-3-[(3R)-3-fluoropiperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol?
1-[10-(benzenesulfonyl)-3-[(3R)-3-fluoropiperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol has a molecular weight of 443.50 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[10-(benzenesulfonyl)-3-[(3R)-3-fluoropiperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol is sourced from PubChem (CID 67343353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).